Digitale Medien
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
21 (1982), S. 581-590
ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
A method is developed for obtaining the spectra of trees of NMR and chemical interests. The characteristic polynomials of branched trees can be obtained in terms of the characteristic polynomials of unbranched trees and branches by pruning the tree at the joints. The unbranched trees can also be broken down further till we obtain a tree containing just two vertices. This effectively reduces the order of the secular determinant of the tree we started with to determinants of orders atmost equal to the number of vertices in the branch containing the largest number of vertices. An illustrative example of a NMR graph is given for which the 22 × 22 secular determinant is reduced to determinants of orders atmost 4 × 4 in just the second step of the algorithm. The tree pruning algorithm can be applied even to trees with no symmetry elements and such a factoring can be achieved. Methods developed here can be elegantly used to find if two trees are cospectral and to construct cospectral trees.
Zusätzliches Material:
6 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560210306
| Bibliothek |
Standort |
Signatur |
Band/Heft/Jahr |
Verfügbarkeit |
